3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

C12H16BrN3O4S — CID 119976896

IUPAC3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)cc1Br
InChIInChI=1S/C12H16BrN3O4S/c13-11-7-10(1-2-12(11)16(17)18)21(19,20)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyKCEUWCUVVMYGNU-UHFFFAOYSA-N
MW378.25 g/mol
LogP1.64
Rot. Bonds6

About 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (PubChem CID 119976896) has the molecular formula C12H16BrN3O4S and a molecular weight of 378.25 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
PubChem CID119976896
Molecular FormulaC12H16BrN3O4S
Molecular Weight378.25 g/mol
Exact Mass377.00
IUPAC Name3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)cc1Br
InChIInChI=1S/C12H16BrN3O4S/c13-11-7-10(1-2-12(11)16(17)18)21(19,20)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2
InChIKeyKCEUWCUVVMYGNU-UHFFFAOYSA-N
XLogP1.64
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-nitro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 119979191
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63622886
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
4-bromo-3-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977366
2,3-dimethyl-6-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977376
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
N-(2-cyclopropylethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854586
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (CID 119976896) is 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCC2CCNC2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The InChIKey is KCEUWCUVVMYGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S/c13-11-7-10(1-2-12(11)16(17)18)21(19,20)15-6-4-9-3-5-14-8-9/h1-2,7,9,14-15H,3-6,8H2.
What are the key properties of 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide has a molecular weight of 378.25 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119976896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).